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初用orca，感觉scf收敛很快，但是结构优化很慢，优化到一定程度后能量振荡不收敛，请教下如何能改进收敛方法。试过很多遍，都是这样的，包括不同的基组，GDIIS收敛方面等。输入文件如下：
# ================================================================
# geometric optimization and numeric frequency calculation of amorphous ferric arsenate with the 4AsO4+4Fe.
# The initital structure was constructed with MS and all arsenate species is presented as unprotonated arsenate.
# ================================================================
! BHANDHLYP d3bj GDIIS-Opt UHF KDIIS gridx4 NOUSESYM RIJCOSX TightSCF cosmo(water) # NORMALPRINT Freq
! 6-311G(d) xyzfile pdbfile # GCP(HF/SVP) Def2-SVP Def2-SVP/J Def2-TZVP/C GCP(HF/TZ) Def2-TZVP Def2-TZVP/J
%maxcore 2000
%scf
maxiter 200
end
%freq
Hess2ElFlags 1,2,2,1 # See Chapter 5.3 in the manual for the meaning of the flags.
end
%method
Z_solver diis # Pople usually recommended. DIIS sometimes.
Z_MaxIter 300
end
%geom
UseSOSCF false
end
%pal
nprocs 12
end
* xyz 0 11
H 11.235538 8.230587 6.304723
H 12.135772 8.542583 5.107998
H 12.236009 4.508804 6.738437
H 13.168833 4.535148 5.502434
H 7.679234 9.502515 9.434537
H 8.698637 8.374263 9.102363
H 7.378341 11.907245 8.279429
H 8.513580 12.871662 7.847814
H 10.963988 11.919363 6.366315
H 12.445446 11.527246 7.648448
H 10.816981 11.601331 10.012991
H 11.642072 9.592932 10.162356
H 13.105384 10.811523 4.650088
O 9.886766 7.201969 9.660902
O 10.787239 8.891897 7.726087
O 12.248821 6.670818 8.256790
O 12.155238 8.761104 10.059414
O 13.426872 11.371010 7.765830
O 13.955510 8.693849 7.282110
O 9.011765 10.093689 6.111570
O 12.910173 10.198679 5.355966
O 10.966938 11.818852 7.312443
O 11.785533 7.805599 5.617163
O 12.625173 5.069592 6.074189
O 10.437754 10.750256 9.820555
O 8.282419 9.193329 8.765673
O 8.276857 11.956666 7.967668
Fe 13.388760 6.949257 6.653503
Fe 9.808650 10.523328 8.048643
As 11.243165 7.799027 8.953772
As 14.082156 10.238067 6.668068
H 14.628388 5.957505 8.775066
H 15.684635 5.854199 7.641217
H 15.196377 7.437534 5.025129
O 15.537669 10.733040 6.167658
O 14.753222 5.907054 7.831655
O 14.464858 6.844139 5.147306
H 8.259761 10.594360 5.808970
H 8.871486 9.177980 5.889719
*
收敛时的能量振荡如附件。请高人指点下。
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发表于 Post on 2016-9-12 19:25:47
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